Crystallography Open Database

Information card for entry 4029897

Preview

Coordinates	4029897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 N6
Calculated formula	C4 N6
SMILES	C(#N)c1nnc(C#N)nn1
Title of publication	Structure and Properties of Nitrogen-Rich 1,4-Dicyanotetrazine, C4N6: A Comparative Study with Related Tetracyano Electron Acceptors.
Authors of publication	Vo, Hoa-Lan; Arthur, Jordan L.; Capdevila-Cortada, Marçal; Lapidus, Saul H.; Stephens, Peter W.; Novoa, Juan J.; Arif, Atta M.; Nagi, Ramneet K.; Bartl, Michael H.; Miller, Joel S.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	17
Pages of publication	8189 - 8201
a	6.6745 ± 0.0005 Å
b	9.0337 ± 0.0005 Å
c	9.4283 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	568.48 ± 0.06 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	2
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4029897.cif
124733	2014-10-06	cif/ Updating files of 4029897, 4029898 Original log message: Adding full bibliography for 4029897--4029898.cif.	4029897.cif
122548	2014-08-27	cif/ Adding structures of 4029897, 4029898 via cif-deposit CGI script.	4029897.cif